N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide

C12H14ClNO2 — CID 18072303

IUPACN-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-8(15)7-12(16)14-9(2)10-3-5-11(13)6-4-10/h3-6,9H,7H2,1-2H3,(H,14,16)
InChIKeySVFUQNSSUSKLMN-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.50
Rot. Bonds4

About N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide

N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide (PubChem CID 18072303) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
PubChem CID18072303
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-8(15)7-12(16)14-9(2)10-3-5-11(13)6-4-10/h3-6,9H,7H2,1-2H3,(H,14,16)
InChIKeySVFUQNSSUSKLMN-UHFFFAOYSA-N
XLogP2.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 61251261
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569
N-[1-(4-ethylphenyl)ethyl]-3-oxobutanamide
CID 54896208
N-[1-(4-chlorophenyl)ethyl]-2-methoxyacetamide
CID 18374039
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypentanamide
CID 81354657
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]azanium
CID 9335122
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81354540
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
4-amino-N-[1-(4-chlorophenyl)ethyl]pentanamide;hydrochloride
CID 120559125
N-[1-(4-chlorophenyl)ethyl]-2-(propylamino)acetamide
CID 60648459
2-(4-chlorophenyl)-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 93236026
5-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]pentanamide
CID 81352741

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide (CID 18072303) is N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide is CC(=O)CC(=O)NC(C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide?
The InChIKey is SVFUQNSSUSKLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8(15)7-12(16)14-9(2)10-3-5-11(13)6-4-10/h3-6,9H,7H2,1-2H3,(H,14,16).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide?
N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide has a molecular weight of 239.70 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide is sourced from PubChem (CID 18072303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).